GdSI Structure: ABC_hP12_174_aj_dk_ej-001
| Prototype | GdIS |
| AFLOW prototype label | ABC_hP12_174_aj_dk_ej-001 |
| ICSD | 59203 |
| CCDC | 1623067 |
| Pearson symbol | hP12 |
| Space group number | 174 |
| Space group symbol | $P\overline{6}$ |
| AFLOW prototype command |
aflow --proto=ABC_hP12_174_aj_dk_ej-001
--params=$a, \allowbreak c/a, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak x_{6}, \allowbreak y_{6}$ |
Other compounds with this structure
TbSI, DySI
- This is a major revision of the previously published version of this page in (Hicks, 2019), however the structure from that page is nearly identical to the structure found here. We have changed our reference from the original (Dagron, 1969) to the more accessible (Beck, 1986).
- This is a high-pressure phase of GdSI. At ambient pressure it is in the SmSI structure.
- The ICSD entry for this structure is incomplete, leaving out the (1a), (1d), and (1e) sites, apparently because of a misreading of Table 4 in (Beck, 1968).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Gd I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1d) | I I |
| $\mathbf{B_{3}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (1e) | S I |
| $\mathbf{B_{4}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \left(x_{4} + y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{y}}$ | (3j) | Gd II |
| $\mathbf{B_{5}}$ | = | $- y_{4} \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \left(x_{4} - 2 y_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}$ | (3j) | Gd II |
| $\mathbf{B_{6}}$ | = | $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}$ | = | $- \frac{1}{2}a \left(2 x_{4} - y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{4} \,\mathbf{\hat{y}}$ | (3j) | Gd II |
| $\mathbf{B_{7}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \left(x_{5} + y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{y}}$ | (3j) | S II |
| $\mathbf{B_{8}}$ | = | $- y_{5} \, \mathbf{a}_{1}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \left(x_{5} - 2 y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}$ | (3j) | S II |
| $\mathbf{B_{9}}$ | = | $- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}$ | = | $- \frac{1}{2}a \left(2 x_{5} - y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{5} \,\mathbf{\hat{y}}$ | (3j) | S II |
| $\mathbf{B_{10}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{6} + y_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{6} - y_{6}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3k) | I II |
| $\mathbf{B_{11}}$ | = | $- y_{6} \, \mathbf{a}_{1}+\left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{6} - 2 y_{6}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3k) | I II |
| $\mathbf{B_{12}}$ | = | $- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{6} - y_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (3k) | I II |
References
- H. P. Beck and C. Strobel, Zur Hochdruckpolymorphie der Seltenerdsulfidiodide LnSI, Z. Anorganische und Allgemeine Chemie 535, 229–239 (1986), doi:10.1002/zaac.19865350427.
- C. Dagron and F. Thevet, Répartition des types cristallins dans la série des iodosulfures et fluorosulfures des éléments des terres rares et d'yttrium, C. R. Hebd. Séances Acad. Sci. C 268, 1867–1869 (1969).
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comput. Mater. Sci. 161, S1–S1011 (2019), doi:10.1016/j.commatsci.2018.10.043.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=ABC_hP12_174_aj_dk_ej --params=$a,c/a,x_{4},y_{4},x_{5},y_{5},x_{6},y_{6}$